2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-methyl-4-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)phenyl]ethyl]isoindole-1,3-dione

C29H31N3O5 — CID 160972964

About 2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-methyl-4-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)phenyl]ethyl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-methyl-4-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)phenyl]ethyl]isoindole-1,3-dione (PubChem CID 160972964) has the molecular formula C29H31N3O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-methyl-4-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)phenyl]ethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-methyl-4-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)phenyl]ethyl]isoindole-1,3-dione
• PubChem CID: 160972964
• Molecular Formula: C29H31N3O5
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.23
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-methyl-4-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)phenyl]ethyl]isoindole-1,3-dione
• SMILES: Cc1cc(CCc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)ccc1CN1CC2(CCOC2)C1
• InChI: InChI=1S/C29H31N3O5/c1-18-13-19(6-8-21(18)14-31-15-29(16-31)11-12-37-17-29)5-7-20-3-2-4-22-25(20)28(36)32(27(22)35)23-9-10-24(33)30-26(23)34/h2-4,6,8,13,23H,5,7,9-12,14-17H2,1H3,(H,30,33,34)
• InChIKey: SYMPFHFZLZODHA-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-methyl-4-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)phenyl]ethyl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-methyl-4-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)phenyl]ethyl]isoindole-1,3-dione (CID 160972964) is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-methyl-4-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)phenyl]ethyl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-methyl-4-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)phenyl]ethyl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-methyl-4-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)phenyl]ethyl]isoindole-1,3-dione is Cc1cc(CCc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)ccc1CN1CC2(CCOC2)C1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-methyl-4-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)phenyl]ethyl]isoindole-1,3-dione?

The InChIKey is SYMPFHFZLZODHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O5/c1-18-13-19(6-8-21(18)14-31-15-29(16-31)11-12-37-17-29)5-7-20-3-2-4-22-25(20)28(36)32(27(22)35)23-9-10-24(33)30-26(23)34/h2-4,6,8,13,23H,5,7,9-12,14-17H2,1H3,(H,30,33,34).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-methyl-4-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)phenyl]ethyl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-methyl-4-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)phenyl]ethyl]isoindole-1,3-dione has a molecular weight of 501.58 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-methyl-4-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)phenyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 160972964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).